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Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Local electronic effects in the vicinity of an impurity provide pivotal insight into the origin of unconventional superconductivity, especially when the materials are located on the edge of magnetic instability. In high-temperature cuprate…
We study the effect of non-magnetic Zn$^{2+}$ (spin-$0$) and magnetic Ni$^{2+}$ (spin-$1$) impurities on the ground state and low-lying excitations of the quasi-one-dimensional spin-$1/2$ Heisenberg antiferromagnet Sr$_{2}$CuO$_{3}$ using…
Barlowite Cu$_4$(OH)$_6$FBr shows three-dimensional (3D) long-range antiferromagnetism, which is fully suppressed in Cu$_3$Zn(OH)$_6$FBr with a kagome quantum spin liquid ground state. Here we report systematic studies on the evolution of…
We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant…
It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
Local density functional results are presented for the electron-doped metallochloronitrides A(x)ZrNCl and A(x)HfNCl, A = Li or Na, which superconduct up to 25K. The alkali non-stoichiometry is treated in a virtual crystal approximation. The…
Measurements of the local density of states near impurities can be useful for identifying the superconducting gap structure in alkali doped iron chalcogenide superconductors K_xFe_{2-y}Se_2. Here, we study the effects of nonmagnetic and…
We report a combined theoretical and experimental study of electrical transport in weakly-coupled doped superlattices. Our calculations exhibit negative differential conductivity at sufficiently high electric fields for all dopings. In…
Discovery of superconductivity in the impurity band formed by heavy doping of boron into diamond (C:B) as well as doping of boron into silicon (Si:B) has provided a rout for the possibility of new families of superconducting materials.…
We study the role of the onset of Shockley states, $D_s$, belonging to (111) surfaces of Cu, Ag and Au in the Kondo effect when a magnetic impurity is deposited on them. When $D_s$ approaches to the Fermi level, $E_F$, thing that can be…
The modification and tailoring the characteristics of nanostructured materials are of great interest due to controllable and unusual inherent properties in such materials. A simple spray pyrolysis technique is used to prepare pure and…
Effects of nonmagnetic impurity doping in a spin ladder system with a spin gap are investigated by the exact diagonalization as well as by the variational Monte Carlo calculations. Substantial changes in macroscopic properties such as…
Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges with doping and achieving high electrical conductivity. Recent…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…